return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for CH2NH (Methanimine)

2009091408

PBE1PBE/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -94.1894132     -94.5499324     0.3605192     0.0000000 94.5499324
cm-1   7955.2     8781.9     -826.7      
eV -2563.024 0.986 -2562.038 -2572.835 1.089 -2571.746 9.810 -0.102 9.708 0.000 2572.835
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).